4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline

C14H22BrN3 — CID 113281279

IUPAC4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
SMILESCCCN1CCN(Cc2cc(N)ccc2Br)CC1
InChIInChI=1S/C14H22BrN3/c1-2-5-17-6-8-18(9-7-17)11-12-10-13(16)3-4-14(12)15/h3-4,10H,2,5-9,11,16H2,1H3
InChIKeyIBMFJGCDKSTBLC-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.56
Rot. Bonds4

About 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline

4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline (PubChem CID 113281279) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
PubChem CID113281279
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
SMILESCCCN1CCN(Cc2cc(N)ccc2Br)CC1
InChIInChI=1S/C14H22BrN3/c1-2-5-17-6-8-18(9-7-17)11-12-10-13(16)3-4-14(12)15/h3-4,10H,2,5-9,11,16H2,1H3
InChIKeyIBMFJGCDKSTBLC-UHFFFAOYSA-N
XLogP2.56
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 113281289
4-bromo-3-[(4-ethylpiperidin-1-yl)methyl]aniline
CID 113281299
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 113281282
4-bromo-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 102744368
4-bromo-3-[(2-propylpiperidin-1-yl)methyl]aniline
CID 83056021
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825
4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
CID 113281280
4-bromo-3-[(2-methylazepan-1-yl)methyl]aniline
CID 115297750
4-bromo-2-methyl-6-[(4-propylpiperazin-1-yl)methyl]phenol
CID 112553308
4-ethoxy-3-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 43259559
5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 117219401

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline (CID 113281279) is 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline is CCCN1CCN(Cc2cc(N)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline?
The InChIKey is IBMFJGCDKSTBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-2-5-17-6-8-18(9-7-17)11-12-10-13(16)3-4-14(12)15/h3-4,10H,2,5-9,11,16H2,1H3.
What are the key properties of 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline?
4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline has a molecular weight of 312.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 113281279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).